3-bromo-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(1-methylsulfonylcyclopropyl)pyrazine

C19H20BrF2N3O3S — CID 178142745

IUPAC3-bromo-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(1-methylsulfonylcyclopropyl)pyrazine
SMILESCS(=O)(=O)C1(c2cnc(N3CCC(Oc4ccc(F)cc4F)CC3)c(Br)n2)CC1
InChIInChI=1S/C19H20BrF2N3O3S/c1-29(26,27)19(6-7-19)16-11-23-18(17(20)24-16)25-8-4-13(5-9-25)28-15-3-2-12(21)10-14(15)22/h2-3,10-11,13H,4-9H2,1H3
InChIKeyUGSWMFFSSYNDIM-UHFFFAOYSA-N
MW488.35 g/mol
LogP3.60
Rot. Bonds5

About 3-bromo-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(1-methylsulfonylcyclopropyl)pyrazine

3-bromo-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(1-methylsulfonylcyclopropyl)pyrazine (PubChem CID 178142745) has the molecular formula C19H20BrF2N3O3S and a molecular weight of 488.35 g/mol. Its IUPAC name is 3-bromo-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(1-methylsulfonylcyclopropyl)pyrazine.

Molecular Properties

Compound Name3-bromo-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(1-methylsulfonylcyclopropyl)pyrazine
PubChem CID178142745
Molecular FormulaC19H20BrF2N3O3S
Molecular Weight488.35 g/mol
Exact Mass487.04
IUPAC Name3-bromo-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(1-methylsulfonylcyclopropyl)pyrazine
SMILESCS(=O)(=O)C1(c2cnc(N3CCC(Oc4ccc(F)cc4F)CC3)c(Br)n2)CC1
InChIInChI=1S/C19H20BrF2N3O3S/c1-29(26,27)19(6-7-19)16-11-23-18(17(20)24-16)25-8-4-13(5-9-25)28-15-3-2-12(21)10-14(15)22/h2-3,10-11,13H,4-9H2,1H3
InChIKeyUGSWMFFSSYNDIM-UHFFFAOYSA-N
XLogP3.60
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-bromo-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(1-methylsulfonylcyclopropyl)pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(1-methylsulfonylcyclopropyl)pyrazine?
The IUPAC name of 3-bromo-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(1-methylsulfonylcyclopropyl)pyrazine (CID 178142745) is 3-bromo-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(1-methylsulfonylcyclopropyl)pyrazine.
What is the SMILES notation for 3-bromo-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(1-methylsulfonylcyclopropyl)pyrazine?
The canonical SMILES for 3-bromo-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(1-methylsulfonylcyclopropyl)pyrazine is CS(=O)(=O)C1(c2cnc(N3CCC(Oc4ccc(F)cc4F)CC3)c(Br)n2)CC1.
What is the InChIKey of 3-bromo-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(1-methylsulfonylcyclopropyl)pyrazine?
The InChIKey is UGSWMFFSSYNDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF2N3O3S/c1-29(26,27)19(6-7-19)16-11-23-18(17(20)24-16)25-8-4-13(5-9-25)28-15-3-2-12(21)10-14(15)22/h2-3,10-11,13H,4-9H2,1H3.
What are the key properties of 3-bromo-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(1-methylsulfonylcyclopropyl)pyrazine?
3-bromo-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(1-methylsulfonylcyclopropyl)pyrazine has a molecular weight of 488.35 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(1-methylsulfonylcyclopropyl)pyrazine is sourced from PubChem (CID 178142745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).